5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate

C56H106NO5P — CID 123477830

IUPAC5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate
SMILESCCCCCCC(CC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCC(CCCCCC)CCCCCC)C(=O)CCCN(C)C)CCCCCC
InChIInChI=1S/C56H106NO5P/c1-7-11-15-25-38-52(39-26-16-12-8-2)42-31-33-48-61-54(58)44-29-21-19-23-35-50-63(56(60)46-37-47-57(5)6)51-36-24-20-22-30-45-55(59)62-49-34-32-43-53(40-27-17-13-9-3)41-28-18-14-10-4/h31-34,52-53H,7-30,35-51H2,1-6H3
InChIKeyQDMZDJJFPOIGTJ-UHFFFAOYSA-N
MW904.44 g/mol
LogP17.11
Rot. Bonds49

About 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate

5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate (PubChem CID 123477830) has the molecular formula C56H106NO5P and a molecular weight of 904.44 g/mol. Its IUPAC name is 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate.

Molecular Properties

Compound Name5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate
PubChem CID123477830
Molecular FormulaC56H106NO5P
Molecular Weight904.44 g/mol
Exact Mass903.78
IUPAC Name5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate
SMILESCCCCCCC(CC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCC(CCCCCC)CCCCCC)C(=O)CCCN(C)C)CCCCCC
InChIInChI=1S/C56H106NO5P/c1-7-11-15-25-38-52(39-26-16-12-8-2)42-31-33-48-61-54(58)44-29-21-19-23-35-50-63(56(60)46-37-47-57(5)6)51-36-24-20-22-30-45-55(59)62-49-34-32-43-53(40-27-17-13-9-3)41-28-18-14-10-4/h31-34,52-53H,7-30,35-51H2,1-6H3
InChIKeyQDMZDJJFPOIGTJ-UHFFFAOYSA-N
XLogP17.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.44
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate
CID 123958639
non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate
CID 123887868
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 165094923
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate
CID 123668218
1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate
CID 167096356
4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
CID 123790873

Frequently Asked Questions

What is the IUPAC name of 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate?
The IUPAC name of 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate (CID 123477830) is 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate.
What is the SMILES notation for 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate?
The canonical SMILES for 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate is CCCCCCC(CC=CCOC(=O)CCCCCCCP(CCCCCCCC(=O)OCC=CCC(CCCCCC)CCCCCC)C(=O)CCCN(C)C)CCCCCC.
What is the InChIKey of 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate?
The InChIKey is QDMZDJJFPOIGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H106NO5P/c1-7-11-15-25-38-52(39-26-16-12-8-2)42-31-33-48-61-54(58)44-29-21-19-23-35-50-63(56(60)46-37-47-57(5)6)51-36-24-20-22-30-45-55(59)62-49-34-32-43-53(40-27-17-13-9-3)41-28-18-14-10-4/h31-34,52-53H,7-30,35-51H2,1-6H3.
What are the key properties of 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate?
5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate has a molecular weight of 904.44 g/mol, XLogP of 17.11, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate is sourced from PubChem (CID 123477830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).